(2-amino-2-oxoethyl) 4-[4-(2-amino-2-oxoethoxy)carbonylphenoxy]benzoate

C18H16N2O7 — CID 3923903

IUPAC(2-amino-2-oxoethyl) 4-[4-(2-amino-2-oxoethoxy)carbonylphenoxy]benzoate
SMILESNC(=O)COC(=O)c1ccc(Oc2ccc(C(=O)OCC(N)=O)cc2)cc1
InChIInChI=1S/C18H16N2O7/c19-15(21)9-25-17(23)11-1-5-13(6-2-11)27-14-7-3-12(4-8-14)18(24)26-10-16(20)22/h1-8H,9-10H2,(H2,19,21)(H2,20,22)
InChIKeyQIMKODLAHKLPAG-UHFFFAOYSA-N
MW372.33 g/mol
LogP0.76
Rot. Bonds8

About (2-amino-2-oxoethyl) 4-[4-(2-amino-2-oxoethoxy)carbonylphenoxy]benzoate

(2-amino-2-oxoethyl) 4-[4-(2-amino-2-oxoethoxy)carbonylphenoxy]benzoate (PubChem CID 3923903) has the molecular formula C18H16N2O7 and a molecular weight of 372.33 g/mol. Its IUPAC name is (2-amino-2-oxoethyl) 4-[4-(2-amino-2-oxoethoxy)carbonylphenoxy]benzoate.

Molecular Properties

Compound Name(2-amino-2-oxoethyl) 4-[4-(2-amino-2-oxoethoxy)carbonylphenoxy]benzoate
PubChem CID3923903
Molecular FormulaC18H16N2O7
Molecular Weight372.33 g/mol
Exact Mass372.10
IUPAC Name(2-amino-2-oxoethyl) 4-[4-(2-amino-2-oxoethoxy)carbonylphenoxy]benzoate
SMILESNC(=O)COC(=O)c1ccc(Oc2ccc(C(=O)OCC(N)=O)cc2)cc1
InChIInChI=1S/C18H16N2O7/c19-15(21)9-25-17(23)11-1-5-13(6-2-11)27-14-7-3-12(4-8-14)18(24)26-10-16(20)22/h1-8H,9-10H2,(H2,19,21)(H2,20,22)
InChIKeyQIMKODLAHKLPAG-UHFFFAOYSA-N
XLogP0.76
TPSA148.01 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.33
LogP ≤ 50.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

(2-amino-2-oxoethyl) 4-phenylmethoxybenzoate
CID 2607609
(2-amino-2-oxoethyl) 4-propan-2-ylbenzoate
CID 2505465
phenacyl 4-[4-(4-phenacyloxycarbonylphenoxy)benzoyl]benzoate
CID 3094530
4-(4-carbamoylphenoxy)benzamide
CID 156597124
butyl 4-(4-butoxycarbonylphenoxy)benzoate
CID 139890645
[2-oxo-2-(4-phenoxyanilino)ethyl] 4-phenoxybenzoate
CID 17259515
[2-oxo-2-(4-phenoxyanilino)ethyl] 4-(carbamoylamino)benzoate
CID 2527993
[2-oxo-2-(pentan-2-ylamino)ethyl] 4-phenoxybenzoate
CID 18073988
ethyl 4-[4-(aminomethyl)phenoxy]benzoate
CID 66585359
oxiran-2-ylmethyl 4-[4-(oxiran-2-ylmethoxycarbonyl)phenoxy]benzoate
CID 56615855
[2-(3,4-dimethoxyphenyl)-2-oxoethyl] 4-(2-amino-2-oxoethoxy)benzoate
CID 8678570
(2-amino-2-oxoethyl) 4-[(2,5-dioxopyrrolidin-1-yl)methyl]benzoate
CID 32939173

Frequently Asked Questions

What is the IUPAC name of (2-amino-2-oxoethyl) 4-[4-(2-amino-2-oxoethoxy)carbonylphenoxy]benzoate?
The IUPAC name of (2-amino-2-oxoethyl) 4-[4-(2-amino-2-oxoethoxy)carbonylphenoxy]benzoate (CID 3923903) is (2-amino-2-oxoethyl) 4-[4-(2-amino-2-oxoethoxy)carbonylphenoxy]benzoate.
What is the SMILES notation for (2-amino-2-oxoethyl) 4-[4-(2-amino-2-oxoethoxy)carbonylphenoxy]benzoate?
The canonical SMILES for (2-amino-2-oxoethyl) 4-[4-(2-amino-2-oxoethoxy)carbonylphenoxy]benzoate is NC(=O)COC(=O)c1ccc(Oc2ccc(C(=O)OCC(N)=O)cc2)cc1.
What is the InChIKey of (2-amino-2-oxoethyl) 4-[4-(2-amino-2-oxoethoxy)carbonylphenoxy]benzoate?
The InChIKey is QIMKODLAHKLPAG-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16N2O7/c19-15(21)9-25-17(23)11-1-5-13(6-2-11)27-14-7-3-12(4-8-14)18(24)26-10-16(20)22/h1-8H,9-10H2,(H2,19,21)(H2,20,22).
What are the key properties of (2-amino-2-oxoethyl) 4-[4-(2-amino-2-oxoethoxy)carbonylphenoxy]benzoate?
(2-amino-2-oxoethyl) 4-[4-(2-amino-2-oxoethoxy)carbonylphenoxy]benzoate has a molecular weight of 372.33 g/mol, XLogP of 0.76, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2-amino-2-oxoethyl) 4-[4-(2-amino-2-oxoethoxy)carbonylphenoxy]benzoate is sourced from PubChem (CID 3923903), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).